Manganese in PDB 6qtp: 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna
Enzymatic activity of 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna
All present enzymatic activity of 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna:
5.99.1.3;
Protein crystallography data
The structure of 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna, PDB code: 6qtp
was solved by
B.D.Bax,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.74 /
2.37
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
86.341,
123.653,
94.099,
90.00,
117.10,
90.00
|
R / Rfree (%)
|
18.3 /
22.4
|
Other elements in 6qtp:
The structure of 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna also contains other interesting chemical elements:
Manganese Binding Sites:
The binding sites of Manganese atom in the 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna
(pdb code 6qtp). This binding sites where shown within
5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the
2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna, PDB code: 6qtp:
Jump to Manganese binding site number:
1;
2;
3;
Manganese binding site 1 out
of 3 in 6qtp
Go back to
Manganese Binding Sites List in 6qtp
Manganese binding site 1 out
of 3 in the 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 1 of 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn701
b:34.0
occ:0.20
|
MN
|
B:MN701
|
0.0
|
34.0
|
0.2
|
OD2
|
B:ASP508
|
1.3
|
61.5
|
0.6
|
O
|
B:HOH806
|
1.4
|
65.4
|
0.6
|
OD2
|
B:ASP508
|
2.0
|
57.3
|
0.4
|
MN
|
B:MN701
|
2.2
|
45.6
|
0.4
|
O
|
B:HOH810
|
2.2
|
16.1
|
0.4
|
O
|
B:HOH825
|
2.3
|
17.0
|
0.4
|
CG
|
B:ASP508
|
2.3
|
60.7
|
0.6
|
CG
|
B:ASP508
|
2.8
|
57.1
|
0.4
|
O
|
B:HOH831
|
3.0
|
59.7
|
1.0
|
CB
|
B:ASP508
|
3.0
|
61.0
|
0.6
|
OE2
|
B:GLU435
|
3.0
|
56.4
|
0.4
|
OD2
|
B:ASP510
|
3.2
|
57.9
|
0.6
|
O
|
B:HOH825
|
3.3
|
49.3
|
0.6
|
OD1
|
B:ASP508
|
3.4
|
59.5
|
0.6
|
OP1
|
E:DA9
|
3.4
|
60.5
|
1.0
|
CB
|
B:ASP508
|
3.4
|
57.2
|
0.4
|
CD
|
B:GLU435
|
3.5
|
56.0
|
0.4
|
OE1
|
B:GLU435
|
3.6
|
56.2
|
0.4
|
OD1
|
B:ASP510
|
3.7
|
57.6
|
0.6
|
OD1
|
B:ASP508
|
3.7
|
57.4
|
0.4
|
O
|
E:HOH223
|
3.8
|
43.5
|
0.6
|
CG
|
B:ASP510
|
3.8
|
58.2
|
0.6
|
O
|
B:HOH801
|
4.0
|
51.1
|
0.6
|
OE1
|
B:GLU435
|
4.3
|
52.8
|
0.6
|
O3'
|
E:DC8
|
4.3
|
55.0
|
1.0
|
OD2
|
B:ASP510
|
4.4
|
54.4
|
0.4
|
P
|
E:DA9
|
4.4
|
58.8
|
1.0
|
CG
|
B:GLU435
|
4.4
|
52.7
|
0.6
|
CA
|
B:ASP508
|
4.5
|
60.3
|
0.6
|
CG
|
B:GLU435
|
4.7
|
55.0
|
0.4
|
CA
|
B:ASP508
|
4.8
|
56.7
|
0.4
|
OD1
|
B:ASP510
|
4.8
|
53.4
|
0.4
|
CE2
|
C:TYR123
|
4.8
|
56.5
|
1.0
|
CD
|
B:GLU435
|
4.8
|
52.4
|
0.6
|
|
Manganese binding site 2 out
of 3 in 6qtp
Go back to
Manganese Binding Sites List in 6qtp
Manganese binding site 2 out
of 3 in the 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 2 of 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn701
b:45.6
occ:0.40
|
MN
|
B:MN701
|
0.0
|
45.6
|
0.4
|
OD2
|
B:ASP510
|
1.4
|
57.9
|
0.6
|
O
|
B:HOH810
|
1.6
|
16.1
|
0.4
|
O
|
B:HOH806
|
1.9
|
65.4
|
0.6
|
CG
|
B:ASP510
|
1.9
|
58.2
|
0.6
|
O
|
B:HOH825
|
2.0
|
17.0
|
0.4
|
OD1
|
B:ASP510
|
2.1
|
57.6
|
0.6
|
MN
|
B:MN701
|
2.2
|
34.0
|
0.2
|
O
|
E:HOH223
|
2.3
|
43.5
|
0.6
|
OD2
|
B:ASP510
|
2.5
|
54.4
|
0.4
|
OD2
|
B:ASP508
|
2.6
|
57.3
|
0.4
|
OD2
|
B:ASP508
|
3.0
|
61.5
|
0.6
|
CG
|
B:ASP510
|
3.2
|
54.5
|
0.4
|
OD1
|
B:ASP510
|
3.3
|
53.4
|
0.4
|
O
|
B:HOH825
|
3.4
|
49.3
|
0.6
|
CB
|
B:ASP510
|
3.4
|
59.1
|
0.6
|
CG
|
B:ASP508
|
3.5
|
60.7
|
0.6
|
CB
|
B:ASP508
|
3.5
|
61.0
|
0.6
|
CG
|
B:ASP508
|
3.5
|
57.1
|
0.4
|
CB
|
B:ASP508
|
3.7
|
57.2
|
0.4
|
OE2
|
B:GLU435
|
4.1
|
56.4
|
0.4
|
OD1
|
B:ASP508
|
4.4
|
59.5
|
0.6
|
CA
|
B:ASP510
|
4.5
|
59.0
|
0.6
|
N
|
B:ASP510
|
4.5
|
59.3
|
0.6
|
CB
|
B:ASP512
|
4.6
|
53.9
|
1.0
|
CB
|
B:ASP510
|
4.7
|
55.8
|
0.4
|
OD1
|
B:ASP508
|
4.7
|
57.4
|
0.4
|
OE1
|
B:GLU435
|
4.8
|
56.2
|
0.4
|
N
|
B:GLY513
|
4.8
|
51.3
|
1.0
|
CD
|
B:GLU435
|
4.8
|
56.0
|
0.4
|
OP1
|
E:DA9
|
5.0
|
60.5
|
1.0
|
CA
|
B:ASP508
|
5.0
|
60.3
|
0.6
|
|
Manganese binding site 3 out
of 3 in 6qtp
Go back to
Manganese Binding Sites List in 6qtp
Manganese binding site 3 out
of 3 in the 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 3 of 2.37A Structure of Gepotidacin with S.Aureus Dna Gyrase and Uncleaved Dna within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mn701
b:38.1
occ:0.25
|
O
|
D:HOH807
|
1.8
|
38.3
|
0.2
|
OE1
|
D:GLU435
|
2.1
|
52.0
|
0.2
|
OE2
|
D:GLU435
|
2.1
|
56.5
|
0.8
|
O
|
A:HOH609
|
2.1
|
59.9
|
0.2
|
O
|
A:HOH609
|
2.2
|
54.9
|
0.7
|
OP1
|
F:DA9
|
2.4
|
52.6
|
1.0
|
O
|
D:HOH807
|
2.5
|
64.0
|
0.8
|
OD2
|
D:ASP508
|
2.6
|
61.2
|
1.0
|
O3'
|
F:DC8
|
2.9
|
49.0
|
1.0
|
CD
|
D:GLU435
|
3.2
|
51.6
|
0.2
|
CD
|
D:GLU435
|
3.2
|
55.5
|
0.8
|
OH
|
A:TYR123
|
3.2
|
53.0
|
0.5
|
P
|
F:DA9
|
3.2
|
51.2
|
1.0
|
O
|
D:HOH803
|
3.5
|
60.2
|
1.0
|
CG
|
D:ASP508
|
3.6
|
60.5
|
1.0
|
OE2
|
D:GLU435
|
3.6
|
51.8
|
0.2
|
OE1
|
D:GLU435
|
3.7
|
55.9
|
0.8
|
CB
|
D:ASP508
|
3.9
|
59.6
|
1.0
|
OD2
|
D:ASP510
|
4.1
|
57.9
|
1.0
|
OP2
|
F:DA9
|
4.1
|
51.2
|
1.0
|
C3'
|
F:DC8
|
4.2
|
46.7
|
1.0
|
CZ
|
A:TYR123
|
4.3
|
52.5
|
0.5
|
CG
|
D:GLU435
|
4.4
|
53.0
|
0.8
|
CG
|
D:GLU435
|
4.4
|
50.6
|
0.2
|
O5'
|
F:DA9
|
4.5
|
51.8
|
1.0
|
O
|
D:HOH823
|
4.5
|
67.8
|
1.0
|
C4'
|
F:DC8
|
4.6
|
44.8
|
1.0
|
CB
|
D:GLU435
|
4.6
|
52.7
|
0.8
|
CB
|
D:GLU435
|
4.6
|
50.7
|
0.2
|
OD1
|
D:ASP510
|
4.7
|
57.2
|
1.0
|
C5'
|
F:DA9
|
4.7
|
52.4
|
1.0
|
OD1
|
D:ASP508
|
4.7
|
59.0
|
1.0
|
C5'
|
F:DC8
|
4.7
|
44.9
|
1.0
|
CG
|
D:ASP510
|
4.8
|
57.6
|
1.0
|
OH
|
A:TYR123
|
4.9
|
58.4
|
0.5
|
|
Reference:
E.G.Gibson,
B.Bax,
P.F.Chan,
N.Osheroff.
Mechanistic and Structural Basis For the Actions of the Antibacterial Gepotidacin Against Staphylococcus Aureus Gyrase. Acs Infect Dis. V. 5 570 2019.
ISSN: ESSN 2373-8227
PubMed: 30757898
DOI: 10.1021/ACSINFECDIS.8B00315
Page generated: Sun Oct 6 06:06:56 2024
|